
  ___ ___ ___ _ _ _  
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 |__ |  _|___|_____|  23.6.1b1
 |___|_|             

User:   aes38@compute-63
Date:   Mon Jul 17 13:02:09 2023
Arch:   x86_64
Pid:    2139437
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/pbe/fd/secondext
Python: 3.9.6
gpaw:   /users/home/aes38/fd-gmf/gpaw (f024f0dc2f)
_gpaw:  /users/home/aes38/fd-gmf/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (fd7e331516)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 8
OpenMP: False
OMP_NUM_THREADS: 1

Input parameters:
  eigensolver: {convergelumo: True,
                functional_settings: {'name': 'ks'},
                g_tol: 0.0005,
                linesearch_algo: {'name': 'max-step'},
                localizationtype: None,
                maxiter: 50,
                name: directmin,
                partial_diagonalizer: {'name': 'Davidson', 'logfile': 'davidson.txt', 'm': 20, 'cap_krylov': False, 'eps': 0.001, 'h': 0.001, 'sp_order': 2},
                searchdir_algo: {'name': 'l-bfgs'},
                use_prec: True}
  occupations: {name: mom,
                numbers: [array([1., 1., 1., ..., 0., 0., 0.]), array([1., 1., 1., ..., 0., 0., 0.])],
                use_fixed_occupations: True}

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # Using partial waves for O as LCAO basis

  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # Using partial waves for C as LCAO basis

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # Using partial waves for H as LCAO basis

Reference energy: -3093.460741  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation with minimum mode following using exponential transformation.
       Search direction: L-BFGS algorithm with minimum mode following
       Partial diagonalizer: Finite difference generalized Davidson algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

No density mixing

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1926.86 MiB
  Calculator: 248.68 MiB
    Density: 89.78 MiB
      Arrays: 89.25 MiB
      Localized functions: 0.53 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 66.35 MiB
      Arrays: 66.31 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.04 MiB
    Wavefunctions: 92.55 MiB
      Arrays psit_nG: 80.00 MiB
      Eigensolver: 12.50 MiB
      Projections: 0.00 MiB
      Projectors: 0.05 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

Number of atoms: 4
Number of atomic orbitals: 10
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
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 |            |                                                |  
 |            |                 O                              |  
 |            |                 C                              |  
 |            |                  H                             |  
 |            |                H                               |  
 |            |                                                |  
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 |            .------------------------------------------------.  
 |           /                                                /   
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 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.948993   11.799255    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.948993   10.587255    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.897986   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.897986    0.000000   144     0.1521
  3. axis:    no     0.000000    0.000000   21.799255   144     0.1514

  Lengths:  20.000000  21.897986  21.799255
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

 MOM reference orbitals initialized.

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 13:28:10   -14.822789  +0.61       c   -0.0000
iter:   2 13:44:14   -15.365406  +0.11       c   -0.0000
iter:   3 14:01:22   -15.640512  -0.66       c   -0.0000
iter:   4 14:15:24   -15.679740  -1.09       c   -0.0000
iter:   5 14:28:07   -15.706206  -0.65       c   -0.0000
iter:   6 14:39:58   -15.702477  -0.12       c   -0.0000
iter:   7 14:49:04   -15.726684  -0.83       c   -0.0000
iter:   8 14:57:04   -15.732150  -0.91       c   -0.0000
iter:   9 15:04:18   -15.724697  +0.42       c   -0.0000
iter:  10 15:12:18   -15.725334  +0.46       c   -0.0000
iter:  11 15:19:19   -15.737799  -1.04       c   -0.0000
iter:  12 15:27:05   -15.738309  -1.09       c   -0.0000
iter:  13 15:34:23   -15.737574c -0.43       c   -0.0000
iter:  14 15:42:22   -15.738419c -0.59       c   -0.0000
iter:  15 15:50:19   -15.708939  +0.85       c   -0.0000
iter:  16 15:57:47   -15.739887  -1.76       c   -0.0000
iter:  17 16:04:17   -15.740055  -2.80       c   +0.0000
iter:  18 16:11:48   -15.739961c -1.19       c   +0.0000
iter:  19 16:18:36   -15.738735c -0.45       c   -0.0000
iter:  20 16:24:30   -15.740223c -2.15       c   -0.0000
iter:  21 16:30:49   -15.740255c -3.05       c   -0.0000
iter:  22 16:36:27   -15.740257c -2.47       c   -0.0000
iter:  23 16:42:12   -15.740229c -1.96       c   -0.0000
iter:  24 16:47:59   -15.740276c -3.35       c   -0.0000
iter:  25 16:53:44   -15.740279c -3.88       c   -0.0000
iter:  26 16:59:19   -15.740266c -2.45       c   +0.0000
iter:  27 17:05:18   -15.740280c -3.35       c   +0.0000
iter:  28 17:05:56   -15.740282c -4.52       c   +0.0000
iter:  29 17:06:33   -15.740282c -4.62       c   +0.0000
iter:  30 17:07:12   -15.740282c -3.91       c   +0.0000
iter:  31 17:07:50   -15.740278c -2.99       c   +0.0000
iter:  32 17:08:28   -15.740282c -5.17       c   +0.0000
iter:  33 17:09:04   -15.740283c -6.20       c   +0.0000
iter:  34 17:09:42   -15.740283c -5.04       c   +0.0000
iter:  35 17:10:21   -15.740282c -4.20       c   +0.0000
iter:  36 17:10:59   -15.740283c -5.19       c   +0.0000
iter:  37 17:11:36   -15.740283c -5.78       c   +0.0000
iter:  38 17:12:15   -15.740283c -5.34       c   +0.0000
iter:  39 17:12:52   -15.740282c -4.08       c   +0.0000
iter:  40 17:13:30   -15.740283c -5.70       c   +0.0000
iter:  41 17:14:07   -15.740283c -6.97       c   +0.0000
iter:  42 17:14:44   -15.740283c -5.49       c   +0.0000
iter:  43 17:15:23   -15.740283c -5.14       c   +0.0000
iter:  44 17:16:02   -15.740283c -4.74       c   +0.0000
iter:  45 17:16:39   -15.740283c -6.51       c   +0.0000
iter:  46 17:17:16   -15.740283c -6.04       c   +0.0000
iter:  47 17:17:53   -15.740283c -5.64       c   +0.0000
iter:  48 17:18:31   -15.740283c -5.13       c   +0.0000
iter:  49 17:19:09   -15.740283c -6.60       c   +0.0000
iter:  50 17:19:47   -15.740283c -6.26       c   +0.0000
iter:  51 17:24:38   -15.740283c -5.44       c   +0.0000
iter:  52 17:25:17   -15.740283c -4.62       c   +0.0000
iter:  53 17:30:07   -15.740283c -6.60       c   -0.0000
iter:  54 17:30:45   -15.740283c -6.11       c   -0.0000
iter:  55 17:35:34   -15.740283c -5.52       c   -0.0000
iter:  56 17:40:24   -15.740283c -5.53       c   -0.0000
iter:  57 17:41:01   -15.740283c -6.51       c   -0.0000
iter:  58 17:45:34   -15.740283c -5.12       c   -0.0000
iter:  59 17:46:09   -15.740283c -6.76       c   -0.0000
iter:  60 18:04:51   -15.740282c -4.08       c   -0.0000
iter:  61 18:05:30   -15.740283c -6.18       c   -0.0000
iter:  62 18:06:09   -15.740283c -5.55       c   -0.0000
iter:  63 18:12:16   -15.740283c -4.70       c   -0.0000
iter:  64 18:12:56   -15.740283c -5.64       c   -0.0000
iter:  65 18:19:15   -15.740283c -4.64       c   -0.0000
iter:  66 18:19:56   -15.740283c -6.06       c   -0.0000
iter:  67 18:27:54   -15.740255c -2.26       c   -0.0000
iter:  68 18:36:29   -15.740283c -5.19       c   -0.0000
iter:  69 18:41:31   -15.740283c -5.46       c   +0.0000
iter:  70 18:47:06   -15.740283c -5.83       c   +0.0000
iter:  71 18:47:45   -15.740282c -3.97       c   +0.0000
iter:  72 18:48:21   -15.740283c -6.05       c   +0.0000
iter:  73 18:53:39   -15.740283c -6.92       c   -0.0000
iter:  74 18:54:16   -15.740283c -5.73       c   -0.0000
iter:  75 18:54:54   -15.740283c -6.73       c   -0.0000
iter:  76 19:01:24   -15.740281c -3.39       c   -0.0000
iter:  77 19:08:16   -15.740282c -4.15       c   -0.0000
iter:  78 19:14:29   -15.740283c -5.65       c   -0.0000
iter:  79 19:20:41   -15.740282c -4.49       c   -0.0000
iter:  80 19:26:11   -15.740283c -4.88       c   -0.0000
iter:  81 19:32:10   -15.740282c -3.85       c   -0.0000
iter:  82 19:37:41   -15.740283c -5.69       c   -0.0000
iter:  83 19:38:17   -15.740283c -6.51       c   -0.0000
iter:  84 19:38:55   -15.740283c -6.62       c   -0.0000
iter:  85 19:39:32   -15.740283c -5.66       c   -0.0000
iter:  86 19:47:24   -15.740282c -4.30       c   -0.0000
iter:  87 19:54:24   -15.740283c -4.87       c   -0.0000
iter:  88 20:01:19   -15.740282c -3.90       c   +0.0000
iter:  89 20:01:59   -15.740283c -4.67       c   +0.0000
iter:  90 20:08:16   -15.740283c -4.87       c   +0.0000
iter:  91 20:14:16   -15.740283c -5.63       c   +0.0000
iter:  92 20:19:23   -15.740283c -5.27       c   +0.0000
iter:  93 20:20:03   -15.740283c -4.53       c   +0.0000
iter:  94 20:25:25   -15.740283c -5.48       c   +0.0000
iter:  95 20:26:04   -15.740283c -5.08       c   +0.0000
iter:  96 20:26:43   -15.740283c -5.90       c   +0.0000
iter:  97 20:32:37   -15.740283c -5.76       c   +0.0000
iter:  98 20:37:32   -15.740283c -6.26       c   +0.0000
iter:  99 20:38:11   -15.740283c -5.99       c   +0.0000
iter: 100 20:38:51   -15.740283c -6.58       c   +0.0000
iter: 101 20:45:40   -15.740283c -5.18       c   +0.0000
iter: 102 20:51:46   -15.740283c -5.48       c   +0.0000
iter: 103 20:57:39   -15.740283c -6.93       c   +0.0000
iter: 104 21:03:42   -15.740282c -4.60       c   +0.0000
iter: 105 21:09:46   -15.740283c -6.45       c   +0.0000
iter: 106 21:14:25   -15.740283c -5.76       c   +0.0000
iter: 107 21:15:02   -15.740283c -5.46       c   +0.0000
iter: 108 21:19:56   -15.740283c -5.22       c   +0.0000
iter: 109 21:20:35   -15.740283c -7.76c      c   +0.0000

Occupied states converged after 1825 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  21:20:46  -15.974711     3.0e+00
iter:   2  21:21:01  -16.022101     2.1e+00
iter:   3  21:21:18  -16.112232     3.0e+00
iter:   4  21:21:33  -16.131943     3.5e+00
iter:   5  21:21:49  -16.131824     2.5e+00
iter:   6  21:22:05  -16.119068     1.2e+01
iter:   7  21:22:22  -16.100351     9.4e+00
iter:   8  21:22:37  -16.120999     1.8e+00
iter:   9  21:22:53  -16.134864     7.7e-01
iter:  10  21:23:09  -16.132956     3.2e+01
iter:  11  21:23:26  -16.145354     1.2e+01
iter:  12  21:23:42  -16.151541     1.3e+00
iter:  13  21:23:57  -16.152193     1.1e+00
iter:  14  21:24:13  -16.142977     8.5e+00
iter:  15  21:24:29  -16.118591     5.7e+01
iter:  16  21:24:45  -16.148161     2.4e+00
iter:  17  21:25:00  -16.150007     1.7e+00
iter:  18  21:25:16  -16.149558     3.9e-01
iter:  19  21:25:32  -16.141659     2.3e+01
iter:  20  21:25:48  -16.149953     1.4e+00
iter:  21  21:26:05  -16.149405     2.9e+00
iter:  22  21:26:21  -16.147864     2.1e+00
iter:  23  21:26:37  -16.137702     3.2e+01
iter:  24  21:26:52  -16.150284     1.7e+00
iter:  25  21:27:08  -16.150148     1.8e+00
iter:  26  21:27:25  -16.148402     3.7e+00
iter:  27  21:27:42  -16.144787     9.3e+00
iter:  28  21:27:57  -16.147303     3.9e+00
iter:  29  21:28:12  -16.150408     2.9e-01
iter:  30  21:28:28  -16.150807     4.3e-01
iter:  31  21:28:42  -16.150213     2.3e+00
iter:  32  21:28:59  -16.142871     1.4e+01
iter:  33  21:29:15  -16.149387     1.2e+00
iter:  34  21:29:31  -16.150318     9.1e-01
iter:  35  21:29:48  -16.149213     3.2e+00
iter:  36  21:30:04  -16.144829     1.4e+01
iter:  37  21:30:20  -16.147527     3.1e+00
iter:  38  21:30:35  -16.149853     5.3e-01
iter:  39  21:30:52  -16.150654     1.3e+00
iter:  40  21:31:06  -16.150842     1.0e+00
iter:  41  21:31:23  -16.147797     5.8e+00
iter:  42  21:31:40  -16.150652     1.9e-01
iter:  43  21:31:55  -16.151176     1.2e-01
iter:  44  21:32:11  -16.151271     4.6e-01
iter:  45  21:32:26  -16.151357     5.3e-01
iter:  46  21:32:42  -16.150676     9.9e-01
iter:  47  21:32:58  -16.151381     4.6e-02
iter:  48  21:33:14  -16.151554     1.6e-01
iter:  49  21:33:32  -16.151380     4.7e-01
iter:  50  21:33:49  -16.150648     1.3e+00
iter:  51  21:34:06  -16.151222     6.7e-02
iter:  52  21:34:22  -16.151397     2.2e-02
iter:  53  21:34:38  -16.151433     7.5e-02
iter:  54  21:34:54  -16.151323     3.4e-01
iter:  55  21:35:10  -16.150526     1.4e+00
iter:  56  21:35:25  -16.151163     4.4e-02
iter:  57  21:35:42  -16.151210     4.4e-01
iter:  58  21:35:56  -16.151040     7.9e-01
iter:  59  21:36:13  -16.150812     1.1e+00
iter:  60  21:36:29  -16.149713     1.2e+00
iter:  61  21:36:45  -16.150797     1.3e-01
iter:  62  21:36:59  -16.151103     5.8e-02
iter:  63  21:37:15  -16.151096     3.3e-01
iter:  64  21:37:30  -16.149508     4.2e+00
iter:  65  21:37:47  -16.150439     4.4e-01
iter:  66  21:38:02  -16.150558     1.9e-01
iter:  67  21:38:17  -16.150375     8.5e-01
iter:  68  21:38:33  -16.150529     9.8e-01
iter:  69  21:38:49  -16.149939     1.1e+00
iter:  70  21:39:04  -16.150008     1.9e-01
iter:  71  21:39:20  -16.148224     8.9e-01
iter:  72  21:39:37  -16.143451     1.6e+01
iter:  73  21:39:54  -16.145729     7.3e+00
iter:  74  21:40:09  -16.147428     1.7e+00
iter:  75  21:40:24  -16.148375     3.4e-01
iter:  76  21:40:40  -16.148673     3.4e-01
iter:  77  21:40:57  -16.144289     1.3e+01
iter:  78  21:41:13  -16.148098     2.5e+00
iter:  79  21:41:31  -16.149093     6.1e-01
iter:  80  21:41:47  -16.149351     7.9e-01
iter:  81  21:42:03  -16.148260     4.8e+00
iter:  82  21:42:19  -16.149452     5.9e-01
iter:  83  21:42:35  -16.150034     1.2e-01
iter:  84  21:42:50  -16.150209     3.2e-02
iter:  85  21:43:04  -16.150067     1.8e-01
iter:  86  21:43:21  -16.147281     8.0e+00
iter:  87  21:43:36  -16.149686     6.0e-01
iter:  88  21:43:53  -16.149942     6.3e-02
iter:  89  21:44:09  -16.149831     3.7e-01
iter:  90  21:44:24  -16.149988     2.5e-01
iter:  91  21:44:40  -16.148809     2.6e+00
iter:  92  21:44:56  -16.149793     6.7e-02
iter:  93  21:45:13  -16.149832     3.7e-01
iter:  94  21:45:29  -16.149617     9.8e-01
iter:  95  21:45:45  -16.149350     1.5e+00
iter:  96  21:46:00  -16.143459     1.6e+01
iter:  97  21:46:16  -16.149685     1.7e-01
iter:  98  21:46:32  -16.149842     4.3e-02
iter:  99  21:46:47  -16.149924     2.7e-02
iter: 100  21:47:03  -16.149168     1.9e+00

LUMO did not converged after 100 iterations

Converged after 109 iterations.

Dipole moment: (-0.000015, 0.000008, 0.528481) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.504754)
   1 C  ( 0.000000,  0.000000,  0.047337)
   2 H  ( 0.000000,  0.000000, -0.063127)
   3 H  ( 0.000000,  0.000000, -0.063126)

Energy contributions relative to reference atoms: (reference = -3093.460741)

Kinetic:        +19.011204
Potential:      -21.595157
External:        +0.000000
XC:             -13.527840
Entropy (-ST):   +0.000000
Local:           +0.371509
SIC:             +0.000000
--------------------------
Free energy:    -15.740283
Extrapolated:   -15.740283

Spin contamination: 0.940459 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.27686    1.00000    -32.14264    1.00000
    1    -19.12596    1.00000    -19.45987    1.00000
    2    -15.64183    1.00000    -16.69425    1.00000
    3    -15.33657    1.00000    -15.74661    1.00000
    4    -14.30053    1.00000    -14.64912    1.00000
    5     -2.14391    1.00000    -11.68382    1.00000
    6     -9.88357    0.00000     -6.28135    0.00000
    7     -6.30812    0.00000     -1.27725    0.00000
    8     -1.23270    0.00000     -0.64812    0.00000
    9     -1.13927    0.00000     -0.21633    0.00000
   10     -0.71634    0.00000      0.10821    0.00000
   11     -0.30003    0.00000      0.35341    0.00000
   12      0.01403    0.00000      0.51225    0.00000
   13      0.02995    0.00000      0.57227    0.00000
   14      0.06163    0.00000      0.69863    0.00000
   15      0.09516    0.00000      0.70226    0.00000

Fermi level: inf

Writing to mixed.gpw (mode='all')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.751     1.751   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                25.211     0.075   0.0% |
 Atomic:                                     0.001     0.001   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.022     0.022   0.0% |
 Communicate:                                0.658     0.658   0.0% |
 Hartree integrate/restrict:                 1.016     1.016   0.0% |
 Poisson:                                    4.755     0.249   0.0% |
  Communicate from 1D:                       0.692     0.692   0.0% |
  Communicate from 2D:                       0.722     0.722   0.0% |
  Communicate to 1D:                         0.688     0.688   0.0% |
  Communicate to 2D:                         0.849     0.849   0.0% |
  FFT 1D:                                    0.478     0.478   0.0% |
  FFT 2D:                                    1.077     1.077   0.0% |
 XC 3D grid:                                18.588    18.588   0.1% |
 vbar:                                       0.095     0.095   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                               32490.992    17.091   0.1% |
 Apply hamiltonian:                         11.369    11.369   0.0% |
 Density:                                    0.790     0.000   0.0% |
  Atomic density matrices:                   0.106     0.106   0.0% |
  Mix:                                       0.541     0.541   0.0% |
  Multipole moments:                         0.055     0.055   0.0% |
  Pseudo density:                            0.088     0.088   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               32123.659   190.483   0.6% |
  Apply hamiltonian:                        53.361    53.361   0.2% |
  Density:                                  12.895     0.001   0.0% |
   Atomic density matrices:                  0.462     0.462   0.0% |
   Mix:                                     10.067    10.067   0.0% |
   Multipole moments:                        0.634     0.634   0.0% |
   Pseudo density:                           1.731     1.731   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                   4067.406  4067.406  12.5% |----|
  Hamiltonian:                             206.434     0.225   0.0% |
   Atomic:                                   0.025     0.025   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.053     0.053   0.0% |
   Communicate:                              5.082     5.082   0.0% |
   Hartree integrate/restrict:               6.845     6.845   0.0% |
   New Kinetic Energy:                      20.811    20.811   0.1% |
   Poisson:                                 35.503     1.424   0.0% |
    Communicate from 1D:                     5.656     5.656   0.0% |
    Communicate from 2D:                     5.133     5.133   0.0% |
    Communicate to 1D:                       5.381     5.381   0.0% |
    Communicate to 2D:                       6.336     6.336   0.0% |
    FFT 1D:                                  3.996     3.996   0.0% |
    FFT 2D:                                  7.576     7.576   0.0% |
   XC 3D grid:                             137.205   137.205   0.4% |
   vbar:                                     0.685     0.685   0.0% |
  Inner loop:                            27309.103   132.995   0.4% |
   Energy and gradients:                   953.656     9.413   0.0% |
    Unitary gradients:                      48.241    48.241   0.1% |
    e/g grid calculations:                 896.001    25.212   0.1% |
     Apply hamiltonian:                    870.789   870.789   2.7% ||
   Partial Hessian diagonalization:      22459.546     1.220   0.0% |
    FD Hessian vector product:           22439.624   268.435   0.8% |
     Energy and gradients:                4527.576    49.087   0.2% |
      Unitary gradients:                   229.889   229.889   0.7% |
      e/g grid calculations:              4248.600   116.765   0.4% |
       Apply hamiltonian:                 4131.834  4131.834  12.7% |----|
     Unitary matrix:                         1.810     1.810   0.0% |
     Update Kohn-Sham energy:            17641.802     3.459   0.0% |
      Density:                             985.078     0.073   0.0% |
       Atomic density matrices:            107.583   107.583   0.3% |
       Mix:                                713.543   713.543   2.2% ||
       Multipole moments:                   40.599    40.599   0.1% |
       Pseudo density:                     123.279   123.092   0.4% |
        Symmetrize density:                  0.187     0.187   0.0% |
      Hamiltonian:                       16653.265    11.789   0.0% |
       Atomic:                               1.468     1.422   0.0% |
        XC Correction:                       0.046     0.046   0.0% |
       Calculate atomic Hamiltonians:        2.966     2.966   0.0% |
       Communicate:                        368.407   368.407   1.1% |
       Hartree integrate/restrict:         507.172   507.172   1.6% ||
       New Kinetic Energy:                1680.996  1680.996   5.2% |-|
       Poisson:                           2555.977   102.818   0.3% |
        Communicate from 1D:               410.110   410.110   1.3% ||
        Communicate from 2D:               377.619   377.619   1.2% |
        Communicate to 1D:                 368.975   368.975   1.1% |
        Communicate to 2D:                 465.508   465.508   1.4% ||
        FFT 1D:                            285.243   285.243   0.9% |
        FFT 2D:                            545.704   545.704   1.7% ||
       XC 3D grid:                       11474.440 11474.440  35.3% |-------------|
       vbar:                                50.051    50.051   0.2% |
    Initial Krylov subspace:                15.916    15.821   0.0% |
     Modified Gram-Schmidt:                  0.095     0.095   0.0% |
    Krylov subspace augmentation:            1.906     0.198   0.0% |
     Modified Gram-Schmidt:                  1.655     1.655   0.0% |
     New directions:                         0.053     0.053   0.0% |
    Preconditioner calculation:              0.587     0.587   0.0% |
    Rayleigh matrix diagonalization:         0.164     0.164   0.0% |
    Rayleigh matrix formation:               0.037     0.037   0.0% |
    Residual calculation:                    0.069     0.069   0.0% |
    Ritz vector calculation:                 0.024     0.024   0.0% |
   Unitary matrix:                           0.265     0.265   0.0% |
   Update Kohn-Sham energy:               3762.641     0.652   0.0% |
    Density:                               210.575     0.030   0.0% |
     Atomic density matrices:               22.104    22.104   0.1% |
     Mix:                                  153.382   153.382   0.5% |
     Multipole moments:                      8.880     8.880   0.0% |
     Pseudo density:                        26.180    26.171   0.1% |
      Symmetrize density:                    0.008     0.008   0.0% |
    Hamiltonian:                          3551.413     2.765   0.0% |
     Atomic:                                 0.267     0.266   0.0% |
      XC Correction:                         0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:          0.446     0.446   0.0% |
     Communicate:                           78.351    78.351   0.2% |
     Hartree integrate/restrict:           109.483   109.483   0.3% |
     New Kinetic Energy:                   357.450   357.450   1.1% |
     Poisson:                              546.683    22.616   0.1% |
      Communicate from 1D:                  87.644    87.644   0.3% |
      Communicate from 2D:                  81.618    81.618   0.3% |
      Communicate to 1D:                    78.392    78.392   0.2% |
      Communicate to 2D:                    98.591    98.591   0.3% |
      FFT 1D:                               61.011    61.011   0.2% |
      FFT 2D:                              116.811   116.811   0.4% |
     XC 3D grid:                          2445.508  2445.508   7.5% |--|
     vbar:                                  10.460    10.460   0.0% |
  LUMO gradient:                           212.369    46.037   0.1% |
   Apply hamiltonian:                      166.332   166.332   0.5% |
  Orthonormalize:                           71.608     0.079   0.0% |
   Orthonormalize:                           0.486     0.000   0.0% |
    calc_s_matrix:                           0.110     0.110   0.0% |
    inverse-cholesky:                        0.148     0.148   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.226     0.226   0.0% |
   calc_s_matrix:                           17.271    17.271   0.1% |
   inverse-cholesky:                        23.276    23.276   0.1% |
   projections:                              0.519     0.519   0.0% |
   rotate_psi_s:                            29.977    29.977   0.1% |
 Hamiltonian:                               12.827     0.024   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.000     0.000   0.0% |
  Communicate:                               0.280     0.280   0.0% |
  Hartree integrate/restrict:                0.443     0.443   0.0% |
  New Kinetic Energy:                        1.331     1.331   0.0% |
  Poisson:                                   2.182     0.068   0.0% |
   Communicate from 1D:                      0.338     0.338   0.0% |
   Communicate from 2D:                      0.327     0.327   0.0% |
   Communicate to 1D:                        0.298     0.298   0.0% |
   Communicate to 2D:                        0.370     0.370   0.0% |
   FFT 1D:                                   0.279     0.279   0.0% |
   FFT 2D:                                   0.502     0.502   0.0% |
  XC 3D grid:                                8.532     8.532   0.0% |
  vbar:                                      0.035     0.035   0.0% |
 Inner loop:                               324.854     0.833   0.0% |
  Energy and gradients:                      5.530     0.024   0.0% |
   Unitary gradients:                        0.305     0.305   0.0% |
   e/g grid calculations:                    5.201     0.159   0.0% |
    Apply hamiltonian:                       5.042     5.042   0.0% |
  Partial Hessian diagonalization:         296.453     0.026   0.0% |
   FD Hessian vector product:              296.263     3.688   0.0% |
    Energy and gradients:                   59.977     0.440   0.0% |
     Unitary gradients:                      3.274     3.274   0.0% |
     e/g grid calculations:                 56.264     1.503   0.0% |
      Apply hamiltonian:                    54.761    54.761   0.2% |
    Unitary matrix:                          0.010     0.010   0.0% |
    Update Kohn-Sham energy:               232.587     0.069   0.0% |
     Density:                               13.223     0.001   0.0% |
      Atomic density matrices:               1.181     1.181   0.0% |
      Mix:                                   9.718     9.718   0.0% |
      Multipole moments:                     0.590     0.590   0.0% |
      Pseudo density:                        1.733     1.733   0.0% |
       Symmetrize density:                   0.000     0.000   0.0% |
     Hamiltonian:                          219.295     0.126   0.0% |
      Atomic:                                0.024     0.024   0.0% |
       XC Correction:                        0.000     0.000   0.0% |
      Calculate atomic Hamiltonians:         0.028     0.028   0.0% |
      Communicate:                           4.979     4.979   0.0% |
      Hartree integrate/restrict:            6.687     6.687   0.0% |
      New Kinetic Energy:                   24.287    24.287   0.1% |
      Poisson:                              32.566     1.327   0.0% |
       Communicate from 1D:                  5.278     5.278   0.0% |
       Communicate from 2D:                  4.832     4.832   0.0% |
       Communicate to 1D:                    4.565     4.565   0.0% |
       Communicate to 2D:                    5.528     5.528   0.0% |
       FFT 1D:                               3.903     3.903   0.0% |
       FFT 2D:                               7.133     7.133   0.0% |
      XC 3D grid:                          149.928   149.928   0.5% |
      vbar:                                  0.670     0.670   0.0% |
   Initial Krylov subspace:                  0.106     0.106   0.0% |
    Modified Gram-Schmidt:                   0.000     0.000   0.0% |
   Krylov subspace augmentation:             0.050     0.003   0.0% |
    Modified Gram-Schmidt:                   0.045     0.045   0.0% |
    New directions:                          0.001     0.001   0.0% |
   Preconditioner calculation:               0.005     0.005   0.0% |
   Rayleigh matrix diagonalization:          0.002     0.002   0.0% |
   Rayleigh matrix formation:                0.000     0.000   0.0% |
   Residual calculation:                     0.001     0.001   0.0% |
   Ritz vector calculation:                  0.000     0.000   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                  22.037     0.020   0.0% |
   Density:                                  1.203     0.000   0.0% |
    Atomic density matrices:                 0.180     0.180   0.0% |
    Mix:                                     0.784     0.784   0.0% |
    Multipole moments:                       0.080     0.080   0.0% |
    Pseudo density:                          0.160     0.160   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             20.814     0.006   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
    Communicate:                             0.501     0.501   0.0% |
    Hartree integrate/restrict:              0.646     0.646   0.0% |
    New Kinetic Energy:                      2.623     2.623   0.0% |
    Poisson:                                 2.936     0.097   0.0% |
     Communicate from 1D:                    0.477     0.477   0.0% |
     Communicate from 2D:                    0.471     0.471   0.0% |
     Communicate to 1D:                      0.440     0.440   0.0% |
     Communicate to 2D:                      0.446     0.446   0.0% |
     FFT 1D:                                 0.345     0.345   0.0% |
     FFT 2D:                                 0.661     0.661   0.0% |
    XC 3D grid:                             14.042    14.042   0.0% |
    vbar:                                    0.060     0.060   0.0% |
 Orthonormalize:                             0.382     0.000   0.0% |
  Orthonormalize:                            0.382     0.000   0.0% |
   calc_s_matrix:                            0.108     0.108   0.0% |
   inverse-cholesky:                         0.113     0.113   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.159     0.159   0.0% |
 projections:                                0.020     0.020   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      33.476    33.476   0.1% |
-------------------------------------------------------------------
Total:                                             32551.433 100.0%

Memory usage: 1.98 GiB
Date: Mon Jul 17 21:52:36 2023
